From 719de655cca5d872129b84dbee0b7a7ec28b45db Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 4 Jul 2024 13:59:06 +0200 Subject: [PATCH] saving work in ppBSE --- src/GW/GW_ppBSE_dynamic_perturbation.f90 | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/GW/GW_ppBSE_dynamic_perturbation.f90 b/src/GW/GW_ppBSE_dynamic_perturbation.f90 index 57b44dd..f1e34a0 100644 --- a/src/GW/GW_ppBSE_dynamic_perturbation.f90 +++ b/src/GW/GW_ppBSE_dynamic_perturbation.f90 @@ -78,8 +78,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn) - Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) - Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) + Z1_dyn(ab) = + dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) + Om1_dyn(ab) = + dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) else @@ -119,16 +119,16 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, if(dTDA) then - call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KD_dyn,ZD_dyn) + call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn) - Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) - Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) + Z2_dyn(kl) = + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) + Om2_dyn(kl) = - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) else call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn) - call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KC_dyn,ZC_dyn) - call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KD_dyn,ZD_dyn) + call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_dyn) + call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn) Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) & + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))